LAMMPS (8 Feb 2023)
Processor partition = 6
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
variable ibead uloop 32 pad
variable out_freq string 100
variable job_name string H2

units      real
atom_style full
pair_style table linear 10000

neighbor 2.0 bin
neigh_modify every 1 delay 0 check no

read_data H2.data
Reading data file ...
  orthogonal box = (0 0 0) to (19.71219 19.71219 19.71219)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  180 atoms
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     0 = max # of 1-2 neighbors
     0 = max # of 1-3 neighbors
     0 = max # of 1-4 neighbors
     1 = max # of special neighbors
  special bonds CPU = 0.000 seconds
  read_data CPU = 0.003 seconds

pair_coeff 1 * pair.table PAIR_H2
WARNING: 5852 of 18000 force values in table PAIR_H2 are inconsistent with -dE/dr.
WARNING:  Should only be flagged at inflection points (src/pair_table.cpp:466)

timestep        0.001

velocity all create 1.0 1985 rot yes dist gaussian

fix 1 all pimd/nvt method nmpimd fmass 1.0 temp 25.0 nhc 4

thermo_style    custom step temp pe etotal pzz f_1[1] f_1[2] f_1[3]
thermo_modify   colname f_1[1] espring colname f_1[2] T_ring colname f_1[3] virial
thermo          ${out_freq}
thermo          100

#dump dcd all dcd ${out_freq} ${job_name}_${ibead}.dcd

#restart ${out_freq} ${job_name}_${ibead}.restart1 ${job_name}_${ibead}.restart2

run 10000
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 11.55117
  ghost atom cutoff = 11.55117
  binsize = 5.775585, bins = 4 4 4
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair table, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.97 | 11.97 | 11.97 Mbytes
   Step          Temp          PotEng         TotEng          Pzz          espring         T_ring         virial    
         0   1             -50.292986     -49.759421      16.18218       0              0              4.331435e-14 
       100   0.9951423     -50.292972     -49.761999      16.167254      3.663073e-06   27.030021     -0.0025950927 
       200   0.98099313    -50.292958     -49.769535      16.121999      1.4652294e-05  26.645702     -0.0052104718 
       300   0.95873287    -50.292945     -49.781399      16.050672      3.2966429e-05  26.041069     -0.0078660339 
       400   0.93006021    -50.292932     -49.796684      15.959387      5.8599875e-05  25.262263     -0.010582044  
       500   0.89689329    -50.292917     -49.814366      15.855074      9.1539141e-05  24.361385     -0.013380753  
       600   0.86110024    -50.292898     -49.833445      15.744205      0.00013176059  23.389175     -0.016282487  
       700   0.82431428    -50.292877     -49.853052      15.632253      0.00017923062  22.389996     -0.019305323  
       800   0.78784526    -50.29285      -49.872483      15.523595      0.00023390859  21.399426     -0.022473781  
       900   0.7526687     -50.292816     -49.891219      15.421094      0.00029575217  20.443961     -0.025805439  
      1000   0.71946253    -50.292776     -49.908896      15.326586      0.0003647244   19.542016     -0.029318877  
      1100   0.6886647     -50.292726     -49.925279      15.241234      0.00044080156  18.705487     -0.033035613  
      1200   0.66053404    -50.292668     -49.94023       15.165485      0.00052398138  17.941403     -0.036980816  
      1300   0.63520455    -50.292595     -49.953672      15.099745      0.00061429107  17.253404     -0.041183239  
      1400   0.61273022    -50.292511     -49.965579      15.043883      0.00071179519  16.642957     -0.045662316  
      1500   0.59312004    -50.29241      -49.975942      14.99787       0.00081660341  16.110306     -0.050440479  
      1600   0.57636482    -50.292289     -49.984761      14.961722      0.00092887845  15.655202     -0.055550832  
      1700   0.56245787    -50.292149     -49.992041      14.935319      0.0010488445   15.277461     -0.061027295  
      1800   0.55141126    -50.291984     -49.99777       14.919091      0.0011767964   14.977414     -0.066900795  
      1900   0.54326956    -50.291792     -50.001923      14.913094      0.0013131107   14.756269     -0.073216193  
      2000   0.53812238    -50.29157      -50.004447      14.917947      0.0014582582   14.616462     -0.080017237  
      2100   0.53611709    -50.291312     -50.005259      14.934473      0.0016128191   14.561994     -0.087363239  
      2200   0.53747284    -50.291009     -50.004233      14.964038      0.0017775021   14.598819     -0.095297839  
      2300   0.54249688    -50.290657     -50.001199      15.008081      0.0019531669   14.735282     -0.10390758   
      2400   0.5516043     -50.290246     -49.995929      15.068555      0.0021408527   14.982657     -0.11326027   
      2500   0.56534197    -50.289766     -49.988119      15.147769      0.0023418123   15.355799     -0.12345646   
      2600   0.58441738    -50.289207     -49.977382      15.249155      0.0025575544   15.873925     -0.13459188   
      2700   0.60973272    -50.28855      -49.963218      15.376625      0.0027898943   16.561539     -0.14680402   
      2800   0.64242344    -50.287778     -49.945003      15.535379      0.0030410156   17.449483     -0.16021499   
      2900   0.68389909    -50.286869     -49.921964      15.731194      0.003313542    18.576043     -0.1749965    
      3000   0.73588147    -50.28579      -49.893149      15.972304      0.0036106211   19.987987     -0.19131687   
      3100   0.80043087    -50.284508     -49.857426      16.267625      0.0039360184   21.741276     -0.20938994   
      3200   0.87994497    -50.282984     -49.813476      16.627323      0.0042942181   23.901035     -0.229419     
      3300   0.97710707    -50.281162     -49.759812      17.064318      0.0046905236   26.540149     -0.25165651   
      3400   1.0947515     -50.278979     -49.694858      17.591402      0.0051311469   29.735603     -0.27634359   
      3500   1.2356071     -50.276358     -49.617081      18.222808      0.0056232657   33.561517     -0.30373125   
      3600   1.4018792     -50.273211     -49.525217      18.97057       0.0061750242   38.077795     -0.33406344   
      3700   1.5946467     -50.269438     -49.41859       19.844391      0.0067954397   43.313738     -0.36756248   
      3800   1.8130868     -50.264926     -49.297526      20.847335      0.0074941739   49.247003     -0.4044001    
      3900   2.0536116     -50.259558     -49.163823      21.972799      0.0082811282   55.780127     -0.44468343   
      4000   2.3090877     -50.253214     -49.021165      23.203274      0.0091658295   62.719362     -0.48844585   
      4100   2.5684074     -50.245778     -48.875365      24.50535       0.010156603    69.762993     -0.53559997   
      4200   2.8167153     -50.237155     -48.734254      25.832794      0.011259571    76.507524     -0.58595872   
      4300   3.0365377     -50.22728      -48.607089      27.128084      0.012477576    82.478334     -0.63920669   
      4400   3.2098494     -50.216129     -48.503465      28.32938       0.013809186    87.18582      -0.69492156   
      4500   3.3207987     -50.203729     -48.431867      29.380289      0.015247971    90.19942      -0.75258375   
      4600   3.3584946     -50.190151     -48.398176      30.239405      0.016782256    91.223315     -0.81162394   
      4700   3.319109      -50.175529     -48.404569      30.887433      0.01839546     90.153525     -0.87142276   
      4800   3.2066714     -50.160034     -48.449067      31.329923      0.020067061    87.099499     -0.93139568   
      4900   3.0323121     -50.14386      -48.525924      31.596801      0.021774071    82.363558     -0.99098372   
      5000   2.8121835     -50.127216     -48.626733      31.734704      0.02349282     76.384432     -1.04971      
      5100   2.5646531     -50.11031      -48.741901      31.798135      0.025200765    69.661019     -1.1071803    
      5200   2.3074925     -50.093317     -48.86212       31.840218      0.026878076    62.676032     -1.16309      
      5300   2.0556744     -50.076391     -48.979555      31.905031      0.028508785    55.836159     -1.217247     
      5400   1.820121      -50.059654     -49.088501      32.023732      0.030081384    49.438064     -1.2695269    
      5500   1.6074407     -50.04318      -49.185506      32.214415      0.031588873    43.661248     -1.319891     
      5600   1.4204416     -50.02701      -49.269112      32.484092      0.033028319    38.581985     -1.3683615    
      5700   1.2590798     -50.011162     -49.339361      32.830285      0.034400107    34.199083     -1.4149934    
      5800   1.1215045     -49.995631     -49.397236      33.245821      0.035707041    30.462267     -1.4598878    
      5900   1.0049589     -49.980399     -49.444188      33.721747      0.03695346     27.29666      -1.5031416    
      6000   0.90642926    -49.965438     -49.4818        34.248321      0.038144494    24.620401     -1.5448741    
      6100   0.82303723    -49.950718     -49.511574      34.817039      0.039285497    22.355309     -1.585191     
      6200   0.75223267    -49.936211     -49.534846      35.419814      0.040381668    20.432118     -1.6242074    
      6300   0.69185501    -49.921889     -49.552739      36.050843      0.041437835    18.792142     -1.6620216    
      6400   0.64012215    -49.907725     -49.566179      36.704661      0.042458347    17.386976     -1.6987306    
      6500   0.59558646    -49.893699     -49.575915      37.378286      0.04344705     16.177299     -1.7344148    
      6600   0.55708121    -49.879794     -49.582555      38.067181      0.044407312    15.131421     -1.7691453    
      6700   0.52366875    -49.865988     -49.586576      38.769884      0.045342063    14.223873     -1.8030059    
      6800   0.49459542    -49.852276     -49.588377      39.48355       0.046253857    13.434184     -1.8360506    
      6900   0.46925412    -49.838637     -49.58826       40.206955      0.047144922    12.745864     -1.8683386    
      7000   0.44715411    -49.825066     -49.58648       40.938794      0.048017218    12.145585     -1.8999205    
      7100   0.427897      -49.811553     -49.583243      41.677982      0.048872484    11.622524     -1.9308529    
      7200   0.4111577     -49.798086     -49.578707      42.423605      0.049712274    11.167851     -1.9611851    
      7300   0.39666926    -49.784662     -49.573013      43.175155      0.050538       10.774317     -1.9909515    
      7400   0.38421083    -49.771272     -49.56627       43.931762      0.051350953    10.435921     -2.0202015    
      7500   0.37359789    -49.757907     -49.558568      44.69348       0.052152332    10.147653     -2.0489622    
      7600   0.36467436    -49.744563     -49.549985      45.459725      0.052943262    9.9052723     -2.0772881    
      7700   0.35730613    -49.731235     -49.540589      46.229921      0.053724811    9.7051368     -2.1052027    
      7800   0.3513759     -49.717911     -49.530429      47.004627      0.054498005    9.54406       -2.1327445    
      7900   0.34677906    -49.704589     -49.51956       47.78318       0.055263836    9.419201      -2.1599468    
      8000   0.34342073    -49.691262     -49.508025      48.565675      0.056023277    9.327982      -2.1868375    
      8100   0.34121371    -49.677922     -49.495862      49.351802      0.056777286    9.2680351     -2.2134444    
      8200   0.34007764    -49.664566     -49.483112      50.141603      0.057526819    9.2371771     -2.2397997    
      8300   0.33993883    -49.651181     -49.469802      50.935241      0.05827283     9.2334067     -2.2659331    
      8400   0.34073085    -49.637766     -49.455963      51.732654      0.059016284    9.2549196     -2.2918688    
      8500   0.34239516    -49.62431      -49.441619      52.534019      0.059758157    9.3001256     -2.317626     
      8600   0.3448813     -49.610812     -49.426796      53.338612      0.060499441    9.367654      -2.3432261    
      8700   0.34814597    -49.597265     -49.411506      54.147073      0.061241149    9.4563288     -2.3686991    
      8800   0.35215054    -49.583658     -49.395763      54.959512      0.061984314    9.5651009     -2.3940587    
      8900   0.35685687    -49.569985     -49.379579      55.776434      0.062729991    9.692934      -2.419329     
      9000   0.36222181    -49.556241     -49.362972      56.597626      0.063479254    9.8386562     -2.4445253    
      9100   0.36819143    -49.54242      -49.345966      57.423306      0.064233198    10.000803     -2.469667     
      9200   0.37469636    -49.528518     -49.328593      58.253634      0.064992931    10.17749      -2.4947681    
      9300   0.38164964    -49.514521     -49.310886      59.088869      0.065759574    10.366354     -2.5198522    
      9400   0.38894823    -49.500427     -49.292898      59.929378      0.066534253    10.564598     -2.5449285    
      9500   0.3964785     -49.486229     -49.274681      60.775174      0.067318101    10.769135     -2.5700196    
      9600   0.4041249     -49.471917     -49.25629       61.626259      0.068112253    10.976827     -2.5951326    
      9700   0.41178035    -49.457494     -49.237782      62.482132      0.06891785     11.184764     -2.6202815    
      9800   0.41935645    -49.44294      -49.219186      63.343831      0.069736042    11.390545     -2.6454805    
      9900   0.42679147    -49.428257     -49.200536      64.211037      0.070567996    11.592495     -2.670741     
     10000   0.43405521    -49.413432     -49.181835      65.08463       0.071414903    11.789793     -2.6960774    
Loop time of 14.691 on 1 procs for 10000 steps with 180 atoms

Performance: 0.059 ns/day, 408.083 hours/ns, 680.690 timesteps/s, 122.524 katom-step/s
95.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.1084     | 3.1084     | 3.1084     |   0.0 | 21.16
Bond    | 0.0010414  | 0.0010414  | 0.0010414  |   0.0 |  0.01
Neigh   | 6.6306     | 6.6306     | 6.6306     |   0.0 | 45.13
Comm    | 0.56093    | 0.56093    | 0.56093    |   0.0 |  3.82
Output  | 0.002951   | 0.002951   | 0.002951   |   0.0 |  0.02
Modify  | 4.3177     | 4.3177     | 4.3177     |   0.0 | 29.39
Other   |            | 0.06942    |            |       |  0.47

Nlocal:            180 ave         180 max         180 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1510 ave        1510 max        1510 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          13680 ave       13680 max       13680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 13680
Ave neighs/atom = 76
Ave special neighs/atom = 0
Neighbor list builds = 10000
Dangerous builds not checked
Total wall time: 0:00:14
